3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate

C28H33F2O7- — CID 156684822

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H34F2O7/c1-27(20-12-16-11-17(14-20)15-21(27)13-16)37-26(34)35-22-9-7-19(8-10-22)24(31)36-23(28(29,30)25(32)33)18-5-3-2-4-6-18/h7-10,16-18,20-21,23H,2-6,11-15H2,1H3,(H,32,33)/p-1
InChIKeyBNTCPKXIJNLUFP-UHFFFAOYSA-M
MW519.56 g/mol
LogP4.91
Rot. Bonds7

About 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate (PubChem CID 156684822) has the molecular formula C28H33F2O7- and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
PubChem CID156684822
Molecular FormulaC28H33F2O7-
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H34F2O7/c1-27(20-12-16-11-17(14-20)15-21(27)13-16)37-26(34)35-22-9-7-19(8-10-22)24(31)36-23(28(29,30)25(32)33)18-5-3-2-4-6-18/h7-10,16-18,20-21,23H,2-6,11-15H2,1H3,(H,32,33)/p-1
InChIKeyBNTCPKXIJNLUFP-UHFFFAOYSA-M
XLogP4.91
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate (CID 156684822) is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate is CC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The InChIKey is BNTCPKXIJNLUFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34F2O7/c1-27(20-12-16-11-17(14-20)15-21(27)13-16)37-26(34)35-22-9-7-19(8-10-22)24(31)36-23(28(29,30)25(32)33)18-5-3-2-4-6-18/h7-10,16-18,20-21,23H,2-6,11-15H2,1H3,(H,32,33)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate has a molecular weight of 519.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).